HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12117",
"results": [
{
"id": "mp-1210334",
"created_at": "2022-09-04T14:43:03.516627Z",
"structure_string": "Nd4 N8 Cl20\n1.0\n0.000000 0.000000 -10.242059\n0.000000 -8.333170 0.000000\n-9.807860 0.000000 0.000000\nNd N Cl\n4 8 20\ndirect\n0.550022 0.750000 0.968684 Nd\n0.449978 0.250000 0.031316 Nd\n0.050022 0.250000 0.531316 Nd\n0.949978 0.750000 0.468684 Nd\n0.451845 0.412477 0.594659 N\n0.548155 0.587523 0.405341 N\n0.951845 0.587523 0.905341 N\n0.548155 0.912477 0.405341 N\n0.048155 0.412477 0.094659 N\n0.451845 0.087523 0.594659 N\n0.048155 0.087523 0.094659 N\n0.951845 0.912477 0.905341 N\n0.416927 0.750000 0.741109 Cl\n0.583073 0.250000 0.258891 Cl\n0.916927 0.250000 0.758891 Cl\n0.083073 0.750000 0.241109 Cl\n0.646273 0.447949 0.929126 Cl\n0.353727 0.552051 0.070874 Cl\n0.146273 0.552051 0.570874 Cl\n0.353727 0.947949 0.070874 Cl\n0.853727 0.447949 0.429126 Cl\n0.646273 0.052051 0.929126 Cl\n0.853727 0.052051 0.429126 Cl\n0.146273 0.947949 0.570874 Cl\n0.000646 0.750000 0.958028 Cl\n0.999354 0.250000 0.041972 Cl\n0.500646 0.250000 0.541972 Cl\n0.499354 0.750000 0.458028 Cl\n0.788763 0.750000 0.735813 Cl\n0.211237 0.250000 0.264187 Cl\n0.288763 0.250000 0.764187 Cl\n0.711237 0.750000 0.235813 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 2.7733829707214204,
"density_atomic": 0.03822770318835319,
"volume": 837.0892659266387,
"volume_molar": 15.753341837797784,
"formula_full": "Nd4 N8 Cl20",
"formula_reduced": "NdN2Cl5",
"formula_anonymous": "AB2C5",
"energy": -138.62477719,
"energy_per_atom": -4.3320242871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.34477719,
"band_gap": 0.1397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.083000Z",
"spacegroup": 62
},
{
"id": "mp-1521105",
"created_at": "2022-09-04T14:43:07.744881Z",
"structure_string": "Ba2 Sr2 Ce2 Zr2 O12\n1.0\n6.068171 -0.011540 -0.007640\n-0.012674 6.092711 -0.008665\n-0.011426 -0.012872 8.582975\nBa Sr Ce Zr O\n2 2 2 2 12\ndirect\n0.505711 0.524010 0.249886 Ba\n0.494289 0.475990 0.750114 Ba\n0.994372 0.031034 0.251299 Sr\n0.005628 0.968966 0.748701 Sr\n0.000000 0.500000 -0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 -0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.221205 0.205875 0.953500 O\n0.274984 0.711419 0.534253 O\n0.778795 0.794125 0.046500 O\n0.725016 0.288581 0.465747 O\n0.290242 0.724227 0.963873 O\n0.203397 0.218481 0.544700 O\n0.709758 0.275773 0.036127 O\n0.796603 0.781519 0.455300 O\n0.413308 0.993271 0.242187 O\n0.066635 0.464772 0.257531 O\n0.586692 0.006729 0.757813 O\n0.933365 0.535228 0.742469 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Zr",
"density": 5.780138194865455,
"density_atomic": 0.06302707239392179,
"volume": 317.3239568387245,
"volume_molar": 9.554847673014818,
"formula_full": "Ba2 Sr2 Ce2 Zr2 O12",
"formula_reduced": "BaSrCeZrO6",
"formula_anonymous": "ABCDE6",
"energy": -167.62128576000003,
"energy_per_atom": -8.381064288000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.37728576,
"band_gap": 2.2322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.423000Z",
"spacegroup": 2
},
{
"id": "mp-775817",
"created_at": "2022-09-04T14:43:14.397036Z",
"structure_string": "Li40 Sb8 S32\n1.0\n10.656436 0.000000 0.000000\n0.000000 12.308700 0.000000\n0.000000 0.000000 12.610421\nLi Sb S\n40 8 32\ndirect\n0.380044 0.118645 0.130299 Li\n0.880044 0.118645 0.369701 Li\n0.594711 0.146110 0.661297 Li\n0.094711 0.146110 0.838703 Li\n0.387022 0.140977 0.901752 Li\n0.887022 0.140977 0.598248 Li\n0.157681 0.097313 0.361823 Li\n0.657681 0.097313 0.138177 Li\n0.161075 0.116826 0.604635 Li\n0.661075 0.116826 0.895365 Li\n0.161075 0.383174 0.104635 Li\n0.661075 0.383174 0.395365 Li\n0.157681 0.402687 0.861823 Li\n0.657681 0.402687 0.638177 Li\n0.387022 0.359023 0.401752 Li\n0.887022 0.359023 0.098248 Li\n0.094711 0.353890 0.338703 Li\n0.594711 0.353890 0.161297 Li\n0.880044 0.381355 0.869701 Li\n0.380044 0.381355 0.630299 Li\n0.119956 0.618645 0.130299 Li\n0.619956 0.618645 0.369701 Li\n0.905289 0.646110 0.661297 Li\n0.405289 0.646110 0.838703 Li\n0.612978 0.640977 0.598248 Li\n0.112978 0.640977 0.901752 Li\n0.342319 0.597313 0.361823 Li\n0.842319 0.597313 0.138177 Li\n0.338925 0.616826 0.604635 Li\n0.838925 0.616826 0.895365 Li\n0.338925 0.883174 0.104635 Li\n0.838925 0.883174 0.395365 Li\n0.342319 0.902687 0.861823 Li\n0.842319 0.902687 0.638177 Li\n0.612978 0.859023 0.098248 Li\n0.112978 0.859023 0.401752 Li\n0.905289 0.853890 0.161297 Li\n0.405289 0.853890 0.338703 Li\n0.119956 0.881355 0.630299 Li\n0.619956 0.881355 0.869701 Li\n0.068991 0.120525 0.108425 Sb\n0.568991 0.120525 0.391575 Sb\n0.068991 0.379475 0.608425 Sb\n0.568991 0.379475 0.891575 Sb\n0.431009 0.620525 0.108425 Sb\n0.931009 0.620525 0.391575 Sb\n0.431009 0.879475 0.608425 Sb\n0.931009 0.879475 0.891575 Sb\n0.003397 0.975031 0.286011 S\n0.503397 0.975031 0.213989 S\n0.231530 0.030278 0.994436 S\n0.731530 0.030278 0.505564 S\n0.220882 0.224535 0.221237 S\n0.720882 0.224535 0.278763 S\n0.534298 0.219916 0.024675 S\n0.034298 0.219916 0.475325 S\n0.034298 0.280084 0.975325 S\n0.534298 0.280084 0.524675 S\n0.220882 0.275465 0.721237 S\n0.720882 0.275465 0.778763 S\n0.231530 0.469722 0.494436 S\n0.731530 0.469722 0.005564 S\n0.503397 0.524969 0.713989 S\n0.003397 0.524969 0.786011 S\n0.496603 0.475031 0.286011 S\n0.996603 0.475031 0.213989 S\n0.268470 0.530278 0.994436 S\n0.768470 0.530278 0.505564 S\n0.279118 0.724535 0.221237 S\n0.779118 0.724535 0.278763 S\n0.465702 0.719916 0.475325 S\n0.965702 0.719916 0.024675 S\n0.965702 0.780084 0.524675 S\n0.465702 0.780084 0.975325 S\n0.279118 0.775465 0.721237 S\n0.779118 0.775465 0.778763 S\n0.268470 0.969722 0.494436 S\n0.768470 0.969722 0.005564 S\n0.496603 0.024969 0.786011 S\n0.996603 0.024969 0.713989 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.286709165721612,
"density_atomic": 0.04836556142915669,
"volume": 1654.0694997861187,
"volume_molar": 12.451299193168495,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -338.70571322,
"energy_per_atom": -4.23382141525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.60971322,
"band_gap": 1.5475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.317000Z",
"spacegroup": 61
},
{
"id": "mp-1519132",
"created_at": "2022-09-04T14:43:05.769413Z",
"structure_string": "Sr1 Ca1 Hf1 Sn1 O6\n1.0\n0.000000 -4.103136 -4.103136\n4.103136 -0.000000 -4.103136\n4.103136 -4.103136 0.000000\nSr Ca Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749859 0.250141 0.250141 O\n0.250141 0.749859 0.749859 O\n0.749859 0.250141 0.749859 O\n0.250141 0.749859 0.250141 O\n0.749859 0.749859 0.250141 O\n0.250141 0.250141 0.749859 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Hf",
"Sn",
"O"
],
"chemical_system": "Ca-Hf-O-Sn-Sr",
"density": 6.260673479504767,
"density_atomic": 0.07238061487895804,
"volume": 138.15853895028357,
"volume_molar": 8.320101687545504,
"formula_full": "Sr1 Ca1 Hf1 Sn1 O6",
"formula_reduced": "SrCaHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -78.86126336,
"energy_per_atom": -7.886126335999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.73926336,
"band_gap": 3.6634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.372000Z",
"spacegroup": 216
},
{
"id": "mp-1224126",
"created_at": "2022-09-04T14:43:12.562674Z",
"structure_string": "K8 Al4 Sn4 P12 O48\n1.0\n9.942695 0.000000 0.000000\n0.000000 9.942695 0.000000\n0.000000 0.000000 9.942695\nK Al Sn P O\n8 4 4 12 48\ndirect\n0.455645 0.455645 0.455645 K\n0.544355 0.955645 0.044355 K\n0.955645 0.044355 0.544355 K\n0.044355 0.544355 0.955645 K\n0.184076 0.815924 0.315924 K\n0.684076 0.684076 0.684076 K\n0.315924 0.184076 0.815924 K\n0.815924 0.315924 0.184076 K\n0.395175 0.604825 0.104825 Al\n0.895175 0.895175 0.895175 Al\n0.104825 0.395175 0.604825 Al\n0.604825 0.104825 0.395175 Al\n0.336922 0.836922 0.663078 Sn\n0.836922 0.663078 0.336922 Sn\n0.663078 0.336922 0.836922 Sn\n0.163078 0.163078 0.163078 Sn\n0.368200 0.519066 0.794988 P\n0.205012 0.868200 0.980934 P\n0.019066 0.705012 0.631800 P\n0.868200 0.980934 0.205012 P\n0.705012 0.631800 0.019066 P\n0.519066 0.794988 0.368200 P\n0.631800 0.019066 0.705012 P\n0.794988 0.368200 0.519066 P\n0.980934 0.205012 0.868200 P\n0.131800 0.480934 0.294988 P\n0.294988 0.131800 0.480934 P\n0.480934 0.294988 0.131800 P\n0.257097 0.455561 0.709352 O\n0.290648 0.757097 0.044439 O\n0.955561 0.790648 0.742903 O\n0.757097 0.044439 0.290648 O\n0.790648 0.742903 0.955561 O\n0.455561 0.709352 0.257097 O\n0.742903 0.955561 0.790648 O\n0.709352 0.257097 0.455561 O\n0.044439 0.290648 0.757097 O\n0.242903 0.544439 0.209352 O\n0.209352 0.242903 0.544439 O\n0.544439 0.209352 0.242903 O\n0.404715 0.664629 0.750884 O\n0.249116 0.904715 0.835371 O\n0.164629 0.749116 0.595285 O\n0.904715 0.835371 0.249116 O\n0.749116 0.595285 0.164629 O\n0.664629 0.750884 0.404715 O\n0.595285 0.164629 0.749116 O\n0.750884 0.404715 0.664629 O\n0.835371 0.249116 0.904715 O\n0.095285 0.335371 0.250884 O\n0.250884 0.095285 0.335371 O\n0.335371 0.250884 0.095285 O\n0.498386 0.436322 0.761927 O\n0.238073 0.998386 0.063678 O\n0.936322 0.738073 0.501614 O\n0.998386 0.063678 0.238073 O\n0.738073 0.501614 0.936322 O\n0.436322 0.761927 0.498386 O\n0.501614 0.936322 0.738073 O\n0.761927 0.498386 0.436322 O\n0.063678 0.238073 0.998386 O\n0.001614 0.563678 0.261927 O\n0.261927 0.001614 0.563678 O\n0.563678 0.261927 0.001614 O\n0.332552 0.514626 0.945039 O\n0.054961 0.832552 0.985374 O\n0.014626 0.554961 0.667448 O\n0.832552 0.985374 0.054961 O\n0.554961 0.667448 0.014626 O\n0.514626 0.945039 0.332552 O\n0.667448 0.014626 0.554961 O\n0.945039 0.332552 0.514626 O\n0.985374 0.054961 0.832552 O\n0.167448 0.485374 0.445039 O\n0.445039 0.167448 0.485374 O\n0.485374 0.445039 0.167448 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Al",
"Sn",
"P",
"O"
],
"chemical_system": "Al-K-O-P-Sn",
"density": 3.438315605521228,
"density_atomic": 0.07732167267282651,
"volume": 982.9068277089796,
"volume_molar": 7.78842535582703,
"formula_full": "K8 Al4 Sn4 P12 O48",
"formula_reduced": "K2AlSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -551.11204218,
"energy_per_atom": -7.251474239210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.13604218,
"band_gap": 3.6794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.105000Z",
"spacegroup": 198
},
{
"id": "mp-1233804",
"created_at": "2022-09-04T14:43:04.880133Z",
"structure_string": "Mg1 Te4 H4 O6 F8\n1.0\n5.139944 -0.175353 0.108991\n2.356896 5.893463 0.717694\n2.770126 1.097497 11.818815\nMg Te H O F\n1 4 4 6 8\ndirect\n0.031834 0.675079 0.399679 Mg\n0.775649 0.268948 0.897276 Te\n0.924825 0.728736 0.087472 Te\n0.458026 0.790673 0.631768 Te\n0.795643 0.215299 0.378119 Te\n0.186435 0.311921 0.750395 H\n0.255793 0.752533 0.195493 H\n0.664661 0.828510 0.791302 H\n0.912302 0.244400 0.157011 H\n0.739711 0.645606 0.529303 O\n0.922337 0.053991 0.034789 O\n0.665535 0.701216 0.759142 O\n0.926748 0.338102 0.206124 O\n0.086542 0.191836 0.777344 O\n0.060363 0.739339 0.223282 O\n0.377961 0.437396 0.387698 F\n0.382219 0.485567 0.708956 F\n0.545686 0.828414 0.188304 F\n0.710656 0.982082 0.877314 F\n0.166879 0.915767 0.416108 F\n0.607886 0.074504 0.582215 F\n0.341750 0.626871 0.030819 F\n0.981559 0.444460 0.936515 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Mg",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Te",
"density": 3.6592624959440636,
"density_atomic": 0.06442462500078473,
"volume": 357.00634655956236,
"volume_molar": 9.347575961717506,
"formula_full": "Mg1 Te4 H4 O6 F8",
"formula_reduced": "MgTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -117.38511158,
"energy_per_atom": -5.103700503478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.56711158000002,
"band_gap": 2.4506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.111000Z",
"spacegroup": 1
},
{
"id": "mp-753481",
"created_at": "2022-09-04T14:43:11.672931Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 4.178936122417365,
"density_atomic": 0.10968659452865703,
"volume": 255.2727625497083,
"volume_molar": 5.4903161009585695,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.58908406,
"energy_per_atom": -6.985324430714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.43308406,
"band_gap": 2.7406999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.933000Z",
"spacegroup": 74
},
{
"id": "mp-1516964",
"created_at": "2022-09-04T14:43:05.241207Z",
"structure_string": "Ba8 Tb4 Nb4 O24\n1.0\n8.565503 0.000000 0.000000\n0.000000 8.565503 0.000000\n0.000000 -0.000000 8.565503\nBa Tb Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.233045 0.268453 0.514424 O\n0.233045 0.731547 0.485576 O\n0.766955 0.268453 0.485576 O\n0.766955 0.731547 0.514424 O\n0.268453 0.514424 0.233045 O\n0.731547 0.485576 0.233045 O\n0.268453 0.485576 0.766955 O\n0.731547 0.514424 0.766955 O\n0.514424 0.233045 0.268453 O\n0.485576 0.233045 0.731547 O\n0.485576 0.766955 0.268453 O\n0.514424 0.766955 0.731547 O\n0.266955 0.231547 0.985576 O\n0.266955 0.768453 0.014424 O\n0.733045 0.231547 0.014424 O\n0.733045 0.768453 0.985576 O\n0.231547 0.985576 0.266955 O\n0.768453 0.014424 0.266955 O\n0.231547 0.014424 0.733045 O\n0.768453 0.985576 0.733045 O\n0.985576 0.266955 0.231547 O\n0.014424 0.266955 0.768453 O\n0.014424 0.733045 0.231547 O\n0.985576 0.733045 0.768453 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Tb",
"density": 6.5792647468636005,
"density_atomic": 0.06365043510021828,
"volume": 628.4324676967185,
"volume_molar": 9.461271946559478,
"formula_full": "Ba8 Tb4 Nb4 O24",
"formula_reduced": "Ba2TbNbO6",
"formula_anonymous": "ABC2D6",
"energy": -330.83618892,
"energy_per_atom": -8.270904723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.34818892,
"band_gap": 2.9054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.205000Z",
"spacegroup": 201
},
{
"id": "mp-567014",
"created_at": "2022-09-04T14:43:03.215477Z",
"structure_string": "Rb4 Te2 W6 O24\n1.0\n3.711043 -6.427715 0.000000\n3.711043 6.427715 0.000000\n0.000000 0.000000 12.497369\nRb Te W O\n4 2 6 24\ndirect\n0.333333 0.666667 0.878299 Rb\n0.666667 0.333333 0.378299 Rb\n0.666667 0.333333 0.996702 Rb\n0.333333 0.666667 0.496702 Rb\n0.000000 0.000000 0.431158 Te\n0.000000 0.000000 0.931158 Te\n0.662295 0.831147 0.170284 W\n0.337705 0.168853 0.670284 W\n0.168853 0.831147 0.170284 W\n0.168853 0.337705 0.170284 W\n0.831147 0.168853 0.670284 W\n0.831147 0.662295 0.670284 W\n0.193975 0.806025 0.311021 O\n0.131304 0.868696 0.003870 O\n0.911557 0.455779 0.632768 O\n0.248029 0.124014 0.180427 O\n0.131304 0.262608 0.003870 O\n0.124014 0.248029 0.680427 O\n0.806025 0.193975 0.811021 O\n0.806025 0.612051 0.811021 O\n0.875986 0.124014 0.180427 O\n0.124014 0.875986 0.680427 O\n0.387949 0.193975 0.811021 O\n0.455779 0.544221 0.132768 O\n0.193975 0.387949 0.311021 O\n0.088443 0.544221 0.132768 O\n0.544221 0.088443 0.632768 O\n0.544221 0.455779 0.632768 O\n0.612051 0.806025 0.311021 O\n0.868696 0.131304 0.503870 O\n0.868696 0.737392 0.503870 O\n0.262608 0.131304 0.503870 O\n0.737392 0.868696 0.003870 O\n0.875986 0.751971 0.180427 O\n0.751971 0.875986 0.680427 O\n0.455779 0.911557 0.132768 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Te",
"W",
"O"
],
"chemical_system": "O-Rb-Te-W",
"density": 5.804513113459989,
"density_atomic": 0.060381140688170784,
"volume": 596.212651660831,
"volume_molar": 9.97354586442881,
"formula_full": "Rb4 Te2 W6 O24",
"formula_reduced": "Rb2Te(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -284.16032878,
"energy_per_atom": -7.893342466111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.04432878,
"band_gap": 2.9664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.245000Z",
"spacegroup": 186
},
{
"id": "mp-1221143",
"created_at": "2022-09-04T14:43:13.994015Z",
"structure_string": "Na4 Li16 H40 N20\n1.0\n6.732284 0.000000 0.000000\n0.892483 9.843305 0.000000\n1.947546 1.155807 11.219649\nNa Li H N\n4 16 40 20\ndirect\n0.849733 0.649992 0.949658 Na\n0.049812 0.450084 0.350206 Na\n0.250123 0.249776 0.749861 Na\n0.450012 0.049867 0.150281 Na\n0.911936 0.105176 0.797975 Li\n0.320797 0.708204 0.598081 Li\n0.711766 0.304589 0.397902 Li\n0.111767 0.905334 0.198634 Li\n0.512020 0.504985 0.997940 Li\n0.588323 0.394577 0.701759 Li\n0.980074 0.991573 0.502939 Li\n0.389000 0.594609 0.301790 Li\n0.788260 0.194550 0.101601 Li\n0.187444 0.796054 0.901532 Li\n0.403247 0.601794 0.798012 Li\n0.798337 0.196723 0.600244 Li\n0.198131 0.801559 0.402115 Li\n0.600216 0.399707 0.199743 Li\n0.999628 0.000228 0.000004 Li\n0.650804 0.850449 0.550045 Li\n0.787989 0.435420 0.825939 H\n0.187427 0.035710 0.625336 H\n0.588695 0.640533 0.428379 H\n0.987917 0.235197 0.225802 H\n0.388730 0.835522 0.026120 H\n0.924876 0.298533 0.929265 H\n0.332561 0.898661 0.726224 H\n0.725082 0.497287 0.528875 H\n0.124087 0.098127 0.330282 H\n0.525239 0.698859 0.129024 H\n0.394788 0.381148 0.454360 H\n0.794492 0.981103 0.253822 H\n0.196267 0.582450 0.052774 H\n0.595123 0.181183 0.854089 H\n0.989042 0.781211 0.651543 H\n0.291790 0.485262 0.590788 H\n0.688932 0.079776 0.394089 H\n0.093694 0.684768 0.191365 H\n0.492163 0.284660 0.990900 H\n0.891188 0.884514 0.790738 H\n0.357714 0.988049 0.963524 H\n0.561246 0.793211 0.365355 H\n0.756032 0.587969 0.763319 H\n0.956467 0.387866 0.163978 H\n0.156358 0.188066 0.563474 H\n0.535471 0.820831 0.763793 H\n0.726483 0.619474 0.167265 H\n0.925020 0.417009 0.567234 H\n0.126069 0.219138 0.967364 H\n0.325218 0.018295 0.368188 H\n0.561534 0.094600 0.749639 H\n0.760420 0.894658 0.149791 H\n0.950511 0.692909 0.549626 H\n0.161620 0.495805 0.948903 H\n0.359967 0.295037 0.350062 H\n0.757704 0.898417 0.919193 H\n0.959259 0.699436 0.319804 H\n0.156120 0.498362 0.718895 H\n0.356451 0.298144 0.119004 H\n0.550313 0.092809 0.521596 H\n0.684687 0.518413 0.827132 N\n0.083788 0.118566 0.626778 N\n0.493565 0.727888 0.433776 N\n0.884316 0.318049 0.227168 N\n0.284288 0.917850 0.025755 N\n0.999470 0.203248 0.932837 N\n0.416745 0.806725 0.722065 N\n0.798776 0.401605 0.532146 N\n0.199935 0.003258 0.332024 N\n0.598868 0.603297 0.133868 N\n0.412601 0.385872 0.363162 N\n0.811444 0.986095 0.162617 N\n0.211763 0.587600 0.961563 N\n0.610382 0.186554 0.762965 N\n0.986255 0.788556 0.561461 N\n0.304654 0.493600 0.677698 N\n0.698532 0.077320 0.483023 N\n0.107552 0.691365 0.278462 N\n0.505004 0.292351 0.077928 N\n0.905887 0.891949 0.877529 N\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Na",
"density": 1.1691103278198816,
"density_atomic": 0.10759877972396935,
"volume": 743.5028557501263,
"volume_molar": 5.596848565986545,
"formula_full": "Na4 Li16 H40 N20",
"formula_reduced": "NaLi4(H2N)5",
"formula_anonymous": "AB4C5D10",
"energy": -383.87250779,
"energy_per_atom": -4.798406347375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.6525077900001,
"band_gap": 2.9937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.336000Z",
"spacegroup": 1
},
{
"id": "mp-13658",
"created_at": "2022-09-04T14:43:07.632239Z",
"structure_string": "Rb2 N2 O6\n1.0\n4.997331 0.000000 0.000000\n0.000000 5.643449 0.000000\n0.000000 0.000000 5.885722\nRb N O\n2 2 6\ndirect\n0.600329 0.500000 0.000000 Rb\n0.399671 0.000000 0.500000 Rb\n0.010451 0.000000 0.000000 N\n0.989549 0.500000 0.500000 N\n0.884250 0.000000 0.186974 O\n0.884250 0.000000 0.813026 O\n0.734586 0.500000 0.500000 O\n0.265414 0.000000 0.000000 O\n0.115750 0.500000 0.313026 O\n0.115750 0.500000 0.686974 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.950585873185499,
"density_atomic": 0.06024451799869101,
"volume": 165.99020678059503,
"volume_molar": 9.996163900142498,
"formula_full": "Rb2 N2 O6",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
"energy": -62.36083325,
"energy_per_atom": -6.236083325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.23883325,
"band_gap": 3.1172,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.637000Z",
"spacegroup": 59
},
{
"id": "mp-24534",
"created_at": "2022-09-04T14:43:04.512740Z",
"structure_string": "Ca2 H8 Se2 O12\n1.0\n7.779602 3.344439 0.000000\n-7.779602 3.344439 0.000000\n0.000000 2.605465 5.271174\nCa H Se O\n2 8 2 12\ndirect\n0.830634 0.169366 0.250000 Ca\n0.169366 0.830634 0.750000 Ca\n0.765481 0.752700 0.070385 H\n0.247300 0.234519 0.429615 H\n0.234519 0.247300 0.929615 H\n0.752700 0.765481 0.570385 H\n0.835375 0.663401 0.242158 H\n0.336599 0.164625 0.257842 H\n0.164625 0.336599 0.757842 H\n0.663401 0.835375 0.742158 H\n0.668155 0.331845 0.750000 Se\n0.331845 0.668155 0.250000 Se\n0.172046 0.389692 0.443459 O\n0.625409 0.167287 0.592996 O\n0.374591 0.832713 0.407004 O\n0.167287 0.625409 0.092996 O\n0.717926 0.855498 0.565800 O\n0.144502 0.282074 0.934200 O\n0.282074 0.144502 0.434200 O\n0.855498 0.717926 0.065800 O\n0.827954 0.610308 0.556541 O\n0.389692 0.172046 0.943459 O\n0.832713 0.374591 0.907004 O\n0.610308 0.827954 0.056541 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"H",
"Se",
"O"
],
"chemical_system": "Ca-H-O-Se",
"density": 2.6523838946320906,
"density_atomic": 0.08749701461084483,
"volume": 274.2950728861247,
"volume_molar": 6.882681411227926,
"formula_full": "Ca2 H8 Se2 O12",
"formula_reduced": "CaH4SeO6",
"formula_anonymous": "ABC4D6",
"energy": -138.11211322,
"energy_per_atom": -5.754671384166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.86811322,
"band_gap": 3.8816,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.096000Z",
"spacegroup": 15
}
]
}